compound 3b [PMID: 24946214]

Ligand id: 8618

Name: compound 3b [PMID: 24946214]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 89.87
Molecular weight 330.18
XLogP 2.87
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

View interactive charts of activity data from ChEMBL and GtoPdb across species (New!)

Bioactivity Comments
This compound inhibits ChT-L and PGHP 20S proteasome activity with Ki values of 5.1 and 240nM respectively [1]. Docking studies of compound 3b to the yeast 20S proteasome are also reported in the article by Troiano et al. (2014) [1]. We have mapped this compound to the β5 macropain subunit (PSMB5).
Selectivity at bovine enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
proteasome subunit beta 5 Inhibitor Inhibition 8.3 pKi - 1
pKi 8.3 (Ki 5.1x10-9 M) [1]
Description: Inhibition of chymotrypsin-like activity.
Selectivity at human enzymes
Key to terms and symbols Click column headers to sort
Target Type Action Affinity Units Concentration range (M) Reference
proteasome subunit beta 1 Inhibitor Inhibition 6.6 pKi - 1
pKi 6.6 (Ki 2.4x10-7 M) [1]